Gaussian 09 GINC-KIMIK2024 CBGUSER 000264867 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 284.22349999999983 0 1 AuxInfo=1/0/N:22,23,18,19,20,21,13,14,15,16,17,11,12,4,6,9,10,3,5,7,8,1,2/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:41OO1C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s3;s2s5s7;s4;s6;s3;s5;s11s12;s9;s9;s10;s10;s14;s15;s16;s17;s18s19;s20s21;s4;s4;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14935.inp" -scrdir="/scratch/" chk=000264867.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 7 41 8 4 7 11 9 24 25 6 8 12 10 26 27 8 14 15 16 17 13 28 13 29 30 18 31 19 32 20 33 21 34 22 35 22 36 23 37 23 38 39 40 1.3767 1.0235 1.2333 1.5141 1.3623 1.4388 1.5063 1.1179 1.1093 1.5148 1.4639 1.3545 1.5072 1.1086 1.1178 1.492 1.4015 1.4044 1.4041 1.4017 1.3534 1.1038 1.4354 1.1054 1.1013 1.3988 1.0871 1.3956 1.0914 1.3957 1.0927 1.3987 1.0869 1.3974 1.0886 1.3999 1.0889 1.3998 1.0889 1.3976 1.0885 1.0876 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 7 4 4 7 3 3 3 9 9 24 6 6 8 5 5 5 10 10 26 1 1 3 2 2 5 4 4 14 6 6 16 3 3 13 5 5 13 11 11 12 9 9 18 9 9 19 10 10 20 10 10 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 41 41 7 7 7 11 11 11 4 4 11 11 4 4 7 7 3 3 24 24 25 25 8 8 8 12 12 12 6 6 12 12 6 6 8 8 5 5 26 26 27 27 1 1 3 3 4 4 15 15 4 4 14 14 6 6 17 17 6 6 16 16 3 3 28 28 5 5 29 29 9 9 31 31 9 9 32 32 10 10 33 33 10 10 34 34 14 14 35 35 15 15 36 36 16 16 37 37 17 17 38 38 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 7 7 4 4 4 4 4 4 7 7 7 7 11 11 11 11 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 12 12 12 12 10 10 10 10 10 10 8 8 8 8 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 3 8 9 24 25 9 24 25 1 8 1 8 13 28 13 28 14 15 14 15 14 15 10 26 27 10 26 27 2 7 2 7 13 29 13 29 16 17 16 17 16 17 2 5 2 5 18 31 18 31 19 32 19 32 20 33 20 33 21 34 21 34 12 30 12 30 11 30 11 30 22 35 22 35 22 36 22 36 23 37 23 37 23 38 23 38 19 39 19 39 18 39 18 39 21 40 21 40 20 40 20 40 179.938 0.0767 102.7935 -18.3451 -133.2113 -75.8049 163.0565 48.1903 -1.6115 178.2135 176.8347 -3.3403 -176.5525 4.0535 4.9626 -174.4313 110.9813 -69.3005 -127.2884 52.4298 -12.0802 167.6379 -97.3127 138.8074 23.552 81.3641 -42.5158 -157.7712 3.3916 -175.0414 -175.1454 6.4216 -179.5998 -0.3458 -1.127 178.127 75.6368 -104.4444 -160.9388 18.9801 -45.6674 134.2514 -2.5218 176.0224 177.6476 -3.8082 179.6559 -0.0546 -0.0614 -179.7719 -179.7439 0.3582 -0.0232 -179.9211 179.92 -0.1106 0.0005 179.9699 -179.8531 -0.0727 0.0655 179.846 0.671 -179.5415 -179.9524 -0.1648 -4.0021 176.2043 176.723 -3.0706 0.1049 -179.8654 179.8174 -0.153 0.065 -179.96 179.9618 -0.0632 -0.0413 -179.996 179.9897 0.0349 -0.0913 179.8752 -179.8731 0.0933 -0.0634 179.9783 179.907 -0.0514 -0.0218 179.9366 -179.9969 -0.0385 0.0158 -179.9347 179.9705 0.02 0.0506 -179.9989 -179.9157 0.0347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 225 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 78352 LenC2= 13013 LenP2D= 41045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.84D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00550 0.00597 0.00671 0.01099 0.01475 0.01488 0.01496 0.01535 0.01777 0.01894 0.01997 0.02052 0.02059 0.02073 0.02080 0.02088 0.02090 0.02100 0.02102 0.02103 0.02106 0.02107 0.02113 0.02114 0.02115 0.02115 0.02122 0.02125 0.02156 0.02271 0.02414 0.02861 0.04953 0.05209 0.06015 0.06471 0.06968 0.09869 0.09975 0.13170 0.13266 0.14591 0.15571 0.15974 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.16018 0.16292 0.21919 0.21938 0.22000 0.22001 0.22004 0.22013 0.22631 0.22866 0.23421 0.23482 0.23982 0.24848 0.25005 0.25074 0.25836 0.26085 0.28592 0.30088 0.30907 0.31174 0.31656 0.31746 0.31923 0.32546 0.32710 0.32826 0.33136 0.33214 0.33318 0.33595 0.34550 0.34681 0.34942 0.34956 0.34981 0.35023 0.35090 0.35119 0.35162 0.35761 0.38169 0.38423 0.39840 0.41617 0.41657 0.41670 0.41719 0.45235 0.45291 0.45503 0.45670 0.45832 0.45881 0.46009 0.46175 0.48582 0.52692 0.52930 0.54603 0.59486 0.76494 RFO step: Lambda=-5.98626474D-07. 1 2 3 0.00161334 0.00000110 0.00000000 0.00000080 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.60722 1.95804 2.48059 2.89959 2.65467 2.69472 2.89266 2.08314 2.09034 2.89496 2.73839 2.64965 2.89658 2.08850 2.08521 2.81565 2.67813 2.68325 2.68328 2.67979 2.64457 2.07718 2.69006 2.07821 2.07408 2.67357 2.07426 2.66750 2.07190 2.66930 2.07047 2.67236 2.07448 2.67007 2.07127 2.67516 2.07118 2.67407 2.07143 2.67135 2.07149 2.07079 2.07103 1.78743 2.06041 2.04023 2.18236 1.96488 1.89923 1.89570 1.91702 1.90507 1.87996 2.01592 2.06269 2.20438 1.96157 1.90051 1.88896 1.90785 1.90969 1.89408 2.06355 1.91350 2.30613 2.11565 1.96625 2.20125 2.11023 2.10052 2.07243 2.10418 2.10556 2.07340 2.27248 1.99321 2.01749 2.28838 1.99695 1.99785 2.25232 2.02019 2.01065 2.10799 2.08604 2.08910 2.10468 2.08202 2.09646 2.10251 2.07408 2.10659 2.10797 2.08724 2.08792 2.09555 2.09244 2.09519 2.09925 2.09062 2.09331 2.10094 2.08912 2.09312 2.09552 2.09236 2.09529 2.08647 2.09831 2.09841 2.08602 2.09928 2.09787 3.13379 -0.00836 1.83436 -0.29501 -2.33702 -1.28749 2.86632 0.82431 -0.00564 3.13666 3.11446 -0.02643 -3.13606 0.00956 0.02680 -3.11076 1.98050 -1.15910 -2.18342 0.96017 -0.12594 3.01765 -1.60582 2.56088 0.50508 1.51597 -0.60052 -2.65632 -0.00151 -3.13353 -3.12144 0.02973 -3.12717 0.00934 -0.00776 3.12874 1.35720 -1.77366 -2.81370 0.33862 -0.74175 2.41057 0.00024 3.13296 3.14117 -0.00929 -3.13809 0.01408 0.00154 -3.12947 3.13816 -0.01138 -0.00148 3.13216 -3.12671 0.01583 0.00436 -3.13629 3.12686 -0.02556 -0.00419 3.12657 0.00515 3.13984 -3.14051 -0.00583 -0.01929 3.12918 3.12740 -0.00732 0.00065 -3.13770 3.13165 -0.00671 -0.00078 3.13863 -3.13435 0.00506 -0.00028 -3.13796 3.14035 0.00266 -0.00006 3.13574 -3.13082 0.00498 -0.00292 -3.14112 3.13543 -0.00277 0.00299 3.14119 -3.13642 0.00178 -0.00403 -3.13979 3.13365 -0.00211 0.00419 3.13996 -3.13160 0.00417 0.00004 -0.00030 0.00009 0.00002 -0.00001 -0.00007 -0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00004 -0.00001 0.00002 -0.00016 -0.00005 -0.00005 -0.00007 -0.00004 0.00002 0.00001 -0.00010 0.00002 0.00001 -0.00005 -0.00003 -0.00006 -0.00001 -0.00005 -0.00001 -0.00007 -0.00003 -0.00005 -0.00002 -0.00005 -0.00002 -0.00006 -0.00002 -0.00004 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00007 0.00001 0.00001 0.00002 0.00004 -0.00001 -0.00004 -0.00001 0.00005 -0.00010 0.00004 0.00001 0.00004 0.00002 -0.00001 -0.00017 0.00010 0.00007 -0.00008 0.00014 -0.00007 0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00002 -0.00001 0.00004 0.00000 -0.00004 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00005 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 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-0.00049 0.00003 -0.00027 0.00014 0.00016 -0.00008 -0.00006 -0.00025 -0.00019 -0.00019 -0.00013 0.00014 0.00008 -0.00018 -0.00025 0.00001 -0.00004 0.00010 0.00004 -0.00003 -0.00004 -0.00002 -0.00003 0.00001 0.00002 0.00031 0.00032 0.00009 0.00008 0.00008 0.00006 -0.00002 0.00002 0.00004 0.00008 0.00003 -0.00001 0.00004 0.00000 0.00000 0.00008 -0.00001 0.00006 -0.00006 -0.00013 -0.00004 -0.00011 0.00042 -0.00125 -0.00004 0.00017 0.00001 -0.00020 -0.00020 -0.00005 -0.00001 0.00003 0.00005 0.00001 -0.00008 -0.00007 0.00003 -0.00057 -0.00009 -0.00009 -0.00013 -0.00006 0.00010 0.00003 -0.00025 0.00005 0.00000 -0.00009 -0.00006 -0.00011 -0.00002 -0.00008 -0.00002 -0.00015 -0.00005 -0.00009 -0.00005 -0.00009 -0.00005 -0.00012 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 0.00043 0.00007 -0.00004 -0.00003 -0.00032 -0.00008 -0.00014 0.00012 0.00024 0.00020 -0.00034 0.00002 0.00031 -0.00053 0.00025 -0.00024 0.00027 -0.00004 0.00032 -0.00088 0.00045 0.00043 -0.00031 0.00084 -0.00052 0.00012 -0.00012 0.00000 -0.00008 0.00000 0.00007 -0.00009 0.00027 -0.00018 -0.00002 -0.00022 0.00024 -0.00008 -0.00024 0.00032 -0.00003 0.00004 -0.00001 0.00003 0.00003 -0.00006 -0.00003 -0.00006 0.00010 -0.00006 0.00003 0.00003 0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00004 0.00000 -0.00004 0.00163 0.00124 0.00101 0.00112 0.00100 0.00110 0.00121 0.00109 -0.00067 -0.00018 -0.00077 -0.00027 0.00009 0.00014 0.00019 0.00023 0.00010 0.00002 -0.00013 -0.00021 0.00032 0.00025 0.00040 0.00024 -0.00015 0.00030 0.00013 -0.00025 0.00115 -0.00009 0.00126 0.00003 0.00002 0.00021 -0.00010 0.00009 0.00119 0.00119 0.00134 0.00134 0.00186 0.00186 -0.00050 0.00063 -0.00097 0.00017 -0.00005 0.00002 0.00002 0.00009 0.00007 0.00014 0.00000 0.00006 -0.00010 -0.00059 -0.00010 -0.00060 0.00005 -0.00010 0.00006 -0.00009 -0.00006 -0.00001 -0.00011 -0.00005 0.00005 -0.00001 -0.00014 -0.00019 -0.00002 -0.00002 -0.00009 -0.00009 -0.00002 -0.00002 -0.00009 -0.00009 0.00003 0.00004 0.00054 0.00055 0.00006 0.00003 0.00021 0.00019 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00004 0.00002 0.00004 0.00008 0.00002 0.00007 0.00001 -0.00013 -0.00007 -0.00010 -0.00004 2.60765 1.95679 2.48056 2.89976 2.65468 2.69453 2.89247 2.08309 2.09033 2.89499 2.73844 2.64966 2.89650 2.08843 2.08524 2.81507 2.67804 2.68316 2.68315 2.67973 2.64468 2.07720 2.68981 2.07825 2.07408 2.67348 2.07419 2.66739 2.07188 2.66922 2.07045 2.67221 2.07443 2.66998 2.07122 2.67508 2.07113 2.67395 2.07139 2.67129 2.07144 2.07073 2.07097 1.78786 2.06048 2.04019 2.18232 1.96456 1.89915 1.89555 1.91714 1.90531 1.88016 2.01558 2.06272 2.20469 1.96105 1.90076 1.88872 1.90811 1.90964 1.89440 2.06267 1.91395 2.30656 2.11533 1.96709 2.20073 2.11035 2.10040 2.07243 2.10410 2.10557 2.07347 2.27240 1.99348 2.01731 2.28836 1.99673 1.99809 2.25224 2.01996 2.01098 2.10796 2.08608 2.08910 2.10470 2.08206 2.09640 2.10248 2.07402 2.10669 2.10792 2.08727 2.08795 2.09558 2.09241 2.09519 2.09923 2.09062 2.09333 2.10091 2.08912 2.09314 2.09552 2.09238 2.09527 2.08646 2.09830 2.09841 2.08606 2.09928 2.09783 3.13542 -0.00712 1.83537 -0.29388 -2.33602 -1.28640 2.86754 0.82540 -0.00631 3.13648 3.11369 -0.02671 -3.13597 0.00969 0.02699 -3.11053 1.98060 -1.15908 -2.18355 0.95996 -0.12562 3.01789 -1.60542 2.56112 0.50493 1.51626 -0.60039 -2.65657 -0.00037 -3.13362 -3.12018 0.02976 -3.12714 0.00954 -0.00786 3.12883 1.35839 -1.77247 -2.81236 0.33996 -0.73989 2.41243 -0.00027 3.13359 3.14020 -0.00912 -3.13814 0.01410 0.00157 -3.12938 3.13823 -0.01124 -0.00148 3.13222 -3.12681 0.01524 0.00425 -3.13689 3.12692 -0.02566 -0.00413 3.12647 0.00509 3.13983 -3.14062 -0.00588 -0.01924 3.12918 3.12726 -0.00750 0.00063 -3.13772 3.13156 -0.00680 -0.00080 3.13861 -3.13444 0.00497 -0.00024 -3.13792 3.14089 0.00321 -0.00001 3.13577 -3.13061 0.00517 -0.00292 -3.14114 3.13543 -0.00280 0.00300 3.14123 -3.13640 0.00183 -0.00395 -3.13977 3.13372 -0.00210 0.00406 3.13989 -3.13170 0.00413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000300 0.000038 0.008024 0.001613 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.758473e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 7 41 8 4 7 11 9 24 25 6 8 12 10 26 27 8 14 15 16 17 13 28 13 29 30 18 31 19 32 20 33 21 34 22 35 22 36 23 37 23 38 39 40 1.3797 1.0361 1.3127 1.5344 1.4048 1.426 1.5307 1.1023 1.1062 1.5319 1.4491 1.4021 1.5328 1.1052 1.1034 1.49 1.4172 1.4199 1.4199 1.4181 1.3994 1.0992 1.4235 1.0997 1.0976 1.4148 1.0976 1.4116 1.0964 1.4125 1.0956 1.4142 1.0978 1.4129 1.0961 1.4156 1.096 1.4151 1.0962 1.4136 1.0962 1.0958 1.0959 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 7 4 4 7 3 3 3 9 9 24 6 6 8 5 5 5 10 10 26 1 1 3 2 2 5 4 4 14 6 6 16 3 3 13 5 5 13 11 11 12 9 9 18 9 9 19 10 10 20 10 10 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 41 7 11 11 9 24 25 24 25 25 8 12 12 10 26 27 26 27 27 3 8 8 5 7 7 14 15 15 16 17 17 13 28 28 13 29 29 12 30 30 18 31 31 19 32 32 20 33 33 21 34 34 22 35 35 22 36 36 23 37 37 23 38 38 19 39 39 21 40 40 102.4122 118.0528 116.8966 125.0399 112.5793 108.8177 108.6155 109.8371 109.1523 107.7135 115.5035 118.1837 126.3017 112.3899 108.8912 108.2292 109.3116 109.417 108.5227 118.2327 109.6355 132.1318 121.2178 112.658 126.1223 120.9074 120.3512 118.7413 120.5605 120.6399 118.7968 130.2038 114.2024 115.5935 131.1142 114.4171 114.4682 129.0485 115.7485 115.202 120.779 119.5215 119.6968 120.5891 119.2912 120.1181 120.4651 118.8361 120.6988 120.778 119.5901 119.629 120.0663 119.888 120.0454 120.2783 119.7838 119.9378 120.375 119.698 119.9267 120.0642 119.8836 120.0514 119.5458 120.2241 120.2299 119.52 120.28 120.1991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 41 41 7 7 7 11 11 11 4 4 11 11 4 4 7 7 3 3 24 24 25 25 8 8 8 12 12 12 6 6 12 12 6 6 8 8 5 5 26 26 27 27 1 1 3 3 4 4 15 15 4 4 14 14 6 6 17 17 6 6 16 16 3 3 28 28 5 5 29 29 9 9 31 31 9 9 32 32 10 10 33 33 10 10 34 34 14 14 35 35 15 15 36 36 16 16 37 37 17 17 38 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 7 7 4 4 4 4 4 4 7 7 7 7 11 11 11 11 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 12 12 12 12 10 10 10 10 10 10 8 8 8 8 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 3 8 9 24 25 9 24 25 1 8 1 8 13 28 13 28 14 15 14 15 14 15 10 26 27 10 26 27 2 7 2 7 13 29 13 29 16 17 16 17 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179.545 -0.121 0.2401 179.9064 -179.4274 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:22,23,18,19,20,21,13,14,15,16,17,11,12,4,6,9,10,3,5,7,8,1,2/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:41OO1C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s3;s2s5s7;s4;s6;s3;s5;s11s12;s9;s9;s10;s10;s14;s15;s16;s17;s18s19;s20s21;s4;s4;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.504950 0.000000 2.321121 3.609081 0.000000 2.688580 4.725091 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0.51545 0.27786 0.52131 0.24310 0.51636 0.21984 0.51412 0.20798 0.52153 0.24649 0.52001 0.25246 0.51956 0.25182 0.51970 0.25220 0.52016 0.25351 0.51981 0.24847 0.52000 0.24934 0.44486 0.16310 0.7439 0.1402 -2.7591 2.8610 -132.9647 -127.7778 -125.4173 0.5038 1.2710 -6.3623 -4.2448 0.9422 3.3026 0.5038 1.2710 -6.3623 16.5755 1.8466 -10.6361 -4.1527 -12.3571 -70.0647 -7.2486 9.0387 11.1212 -2.1517 -9612.5343 -1836.6973 -1175.7298 -226.9897 -234.7840 -158.4718 -10.2048 -141.9021 -6.6814 -1646.6129 -1703.4855 -520.4134 5.6354 -44.2409 -43.0355 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:22,23,18,19,20,21,13,14,15,16,17,11,12,4,6,9,10,3,5,7,8,1,2/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:41OO1C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s3;s2s5s7;s4;s6;s3;s5;s11s12;s9;s9;s10;s10;s14;s15;s16;s17;s18s19;s20s21;s4;s4;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.460856 0.000000 2.389701 3.702542 0.000000 2.782520 4.809010 1.534396 0.000000 3.739616 2.407233 3.289156 4.801222 0.000000 4.836570 2.801149 4.794800 6.284439 1.531948 0.000000 1.379684 2.334533 1.404789 2.520953 2.620221 3.951067 0.000000 2.346301 1.312673 2.646078 3.977254 1.449096 2.521588 1.489977 0.000000 3.674931 5.667663 2.549739 1.530732 5.616327 7.080163 3.491647 4.861643 0.000000 5.528508 3.480778 5.565698 7.015951 2.546611 1.532804 4.729950 3.369739 7.537663 0.000000 3.735026 4.488639 1.425987 2.523382 3.227340 4.735010 2.511402 3.223794 3.204320 5.485534 0.000000 4.491945 3.719231 3.216765 4.724377 1.402135 2.518302 3.158616 2.543953 5.443401 3.325886 2.548502 0.000000 4.506646 4.503585 2.562857 3.883492 2.572416 3.904331 3.137091 3.197540 4.510440 4.635751 1.399448 1.423518 0.000000 5.056028 6.994047 3.601172 2.565190 6.657455 8.153261 4.754273 6.084573 1.417205 8.599146 3.821414 6.237841 5.087576 0.000000 3.616298 5.475265 3.189032 2.560440 5.740970 7.069356 3.672542 4.879150 1.419917 7.279325 3.980595 5.783568 5.098383 2.441290 0.000000 5.312061 3.291490 5.818079 7.122336 3.289839 2.564946 4.814458 3.561397 7.506746 1.419933 6.018511 4.276855 5.433787 8.667022 7.000746 0.000000 6.769012 4.861014 6.461950 7.936050 3.500227 2.564371 5.838833 4.574434 8.345353 1.418083 6.108565 3.803438 5.049074 9.265133 8.115933 2.442759 0.000000 6.090338 7.963048 4.796443 3.868493 7.638269 9.080961 5.847584 7.101375 2.462152 9.333284 4.940456 7.200247 6.077409 1.414794 2.824124 9.298457 9.906501 0.000000 4.955240 6.663810 4.491058 3.861316 6.850130 8.117764 5.003043 6.095642 2.459396 8.129523 5.061369 6.807036 6.083462 2.819843 1.411579 7.764568 8.837613 2.443995 0.000000 6.398110 4.576743 6.874740 8.106124 4.558682 3.864961 5.958876 4.840419 8.275837 2.458715 7.023281 5.361782 6.429742 9.376929 7.600902 1.412531 2.819319 9.830156 8.149511 0.000000 7.653682 5.811867 7.430190 8.832067 4.716064 3.868213 6.816123 5.630850 9.045650 2.462348 7.103131 4.995326 6.110701 9.934441 8.641165 2.825870 1.414153 10.409041 9.179615 2.443760 0.000000 6.052747 7.823298 5.162222 4.378626 7.725795 9.067526 5.954242 7.109342 2.847907 9.122160 5.473004 7.456265 6.521882 2.449708 2.451867 8.892326 9.710479 1.412941 1.415636 9.267687 10.057146 0.000000 7.494920 5.698883 7.615718 8.910984 5.152734 4.380714 6.870718 5.744571 9.014715 2.847990 7.516716 5.669181 6.731134 9.987574 8.404040 2.453376 2.449714 10.372823 8.854979 1.415057 1.413619 9.845395 0.000000 2.282822 4.612727 2.158870 1.102349 5.126983 6.513979 2.579916 4.052164 2.168766 7.282754 3.418561 5.319663 4.691765 3.306851 2.827721 7.251428 8.341958 4.514668 4.172061 8.270029 9.243598 4.864719 9.213303 0.000000 3.668311 5.592078 2.159066 1.106161 5.345837 6.849392 3.306252 4.683371 2.162815 7.710667 2.705484 5.077306 4.065434 2.630992 3.457215 7.964740 8.565882 4.042489 4.619959 8.999558 9.538052 4.858041 9.737977 1.783473 0.000000 5.699870 3.781396 5.373103 6.889998 2.159779 1.105185 4.709466 3.377802 7.748177 2.165958 5.080935 2.645964 4.045306 8.720054 7.877149 3.444304 2.654349 9.685354 8.930239 4.611108 4.058551 9.783145 4.861633 7.198774 7.318333 0.000000 4.673118 2.375098 5.111221 6.511270 2.149896 1.103448 4.051555 2.581690 7.418363 2.166020 5.307531 3.371309 4.672395 8.591131 7.371024 2.752174 3.367345 9.573233 8.491040 4.122943 4.560018 9.531223 4.865729 6.558924 7.101473 1.792725 0.000000 4.514532 5.547830 2.127638 2.596670 4.302101 5.790452 3.439861 4.305058 3.021527 6.498998 1.099195 3.475004 2.120305 3.224036 4.045716 7.038537 7.017135 4.336846 4.975682 7.972618 7.956044 5.101568 8.396399 3.646133 2.450375 6.066470 6.393526 0.000000 5.557561 4.515645 4.288917 5.774898 2.109560 2.603788 4.244524 3.474866 6.437428 3.257332 3.461187 1.099739 2.129001 7.134187 6.768781 4.451942 3.348577 8.033803 7.708041 5.428429 4.570327 8.296929 5.482934 6.406522 6.061160 2.332931 3.599056 4.245290 0.000000 5.571899 5.565942 3.484032 4.623568 3.480267 4.631752 4.213802 4.269969 5.106035 5.270920 2.120754 2.135789 1.097555 5.419216 5.782651 6.187954 5.420770 6.316101 6.628233 7.082483 6.425402 6.870988 7.191552 5.534347 4.632965 4.571616 5.495260 2.351092 2.346391 0.000000 5.504438 7.420741 3.810834 2.767660 6.909114 8.435417 5.101392 6.431692 2.178609 9.026137 3.833288 6.360247 5.095479 1.097649 3.437215 9.238054 9.661766 2.178340 3.917447 10.038110 10.431424 3.441837 10.608883 3.567262 2.371914 8.892124 8.883814 3.028256 7.213761 5.302827 0.000000 2.837329 4.617881 3.082500 2.754094 5.240068 6.460028 3.124695 4.219298 2.177518 6.642655 4.105417 5.538277 5.108883 3.434053 1.096401 6.232551 7.599101 3.920502 2.178952 6.861104 8.124918 3.445441 7.790112 2.732620 3.812937 7.355308 6.648544 4.444214 6.551923 5.941355 4.342017 0.000000 4.551555 2.490366 5.460914 6.664095 3.261825 2.751445 4.290836 3.092435 7.124703 2.171945 5.911467 4.465726 5.543398 8.382169 6.586091 1.095648 3.431561 9.071127 7.438592 2.185383 3.921477 8.651796 3.449705 6.641043 7.549808 3.781418 2.586190 6.960250 4.861272 6.430736 8.972361 5.712014 0.000000 7.221674 5.388978 6.638429 8.149327 3.646867 2.765566 6.161665 4.933215 8.637553 2.180241 6.090275 3.645819 4.873042 9.464407 8.574357 3.438969 1.097768 10.163031 9.336592 3.917028 2.177130 10.105142 3.441597 8.633877 8.655481 2.414175 3.667982 6.938575 2.911036 5.072017 9.747685 8.147203 4.338683 0.000000 7.119320 8.981682 5.680206 4.743105 8.514087 9.968663 6.819783 8.065288 3.451861 10.231119 5.658184 7.954829 6.743411 2.179099 3.920177 10.262795 10.723802 1.096070 3.439244 10.773180 11.214962 2.179124 11.238551 5.426752 4.722587 10.508581 10.508177 4.902734 8.724281 6.833292 2.504770 5.016544 10.084839 10.916620 0.000000 5.330033 6.848226 5.218992 4.734436 7.225121 8.362752 5.498402 6.439410 3.449506 8.204061 5.846413 7.314458 6.754200 3.915853 2.175044 7.667547 8.909514 3.438044 1.096021 7.894805 9.107695 2.180353 8.625763 4.917000 5.587313 9.244225 8.699566 5.884681 8.185953 7.341105 5.013448 2.506167 7.333935 9.514498 4.346556 0.000000 6.580673 4.915418 7.327536 8.429934 5.326768 4.738792 6.351062 5.354785 8.506120 3.448721 7.635295 6.212221 7.197529 9.647066 7.677524 2.175085 3.915458 10.019654 8.136724 1.096156 3.438044 9.325986 2.179823 8.497682 9.393971 5.572683 4.842685 8.569837 6.392011 7.908875 10.390958 6.872553 2.514973 5.013151 10.992400 7.748392 0.000000 8.641437 6.853361 8.235111 9.639904 5.563973 4.741884 7.733291 6.586529 9.801749 3.452251 7.765118 5.641836 6.684326 10.593498 9.434255 3.922025 2.178569 11.011280 9.898197 3.439135 1.096184 10.683197 2.179893 10.125625 10.295240 4.745030 5.493801 8.542115 5.058270 6.837899 11.058680 8.995816 5.017609 2.503040 11.752835 9.835603 4.346709 0.000000 7.060628 8.758456 6.222796 5.474436 8.651004 9.944332 6.980202 8.075622 3.943720 9.883920 6.469493 8.361372 7.443171 3.444032 3.445018 9.598656 10.397161 2.180826 2.183317 9.843904 10.625616 1.095813 10.357584 5.939759 5.933389 10.665878 10.437594 6.070817 9.149259 7.724910 4.347878 4.351039 9.404230 10.817745 2.513344 2.514328 9.844494 11.198349 0.000000 8.387812 6.680876 8.528246 9.765031 6.212765 5.476649 7.816144 6.756836 9.747427 3.943929 8.426142 6.676917 7.668662 10.678298 9.041746 3.446760 3.443890 10.946474 9.353748 2.183436 2.181274 10.322590 1.095939 10.073383 10.619705 5.936996 5.941352 9.258230 6.471360 8.078780 11.351318 8.449408 4.357083 4.347221 11.788925 9.026297 2.514525 2.513831 10.738555 0.000000 1.036148 1.704914 3.193682 3.799329 3.583612 4.392576 1.895171 2.139215 4.649478 5.039026 4.406002 4.609576 4.929282 6.043248 4.434891 4.701212 6.371963 7.025265 5.695788 5.819302 7.239140 6.882210 7.005286 3.304123 4.661292 5.325104 4.046632 5.302123 5.597328 6.024587 6.516429 3.527544 3.824193 6.901519 8.071602 5.924310 5.958538 8.274562 7.847732 7.906373 0.000000 0.4367322 0.1294793 0.1211257 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 252 252 252 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 78352 LenC2= 12943 LenP2D= 40780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.06D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 251 251 251 251 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -959.809812415141 -959.876844865011 -0.067032449871 -960.074645862432 -0.197800997420 -956.845004198947 3.229641663484 -959.881866456198 -3.036862257251 -960.166562672519 -0.284696216321 -960.175273035893 -0.008710363374 -960.178719114532 -0.003446078639 -960.179083714975 -0.000364600443 -960.179091398062 -0.000007683087 -960.179165078931 -0.000073680869 -960.179164983784 0.000000095147 -960.179165646954 -0.000000663170 -960.179165831707 -0.000000184752 -960.179165978282 -0.000000146575 -960.179165983997 -0.000000005715 -960.179165984299 -0.000000000302 -960.179165984330 -0.000000000031 -960.179165984320 0.000000000010 -960.179165984 19 9.562994734414e+02 -5.709732036090e+03 2.055902629685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.92691205e-01 5.51512078e-02 -1.08550022e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001936555 0.000954054 0.022471226 -0.039032571 -0.001153133 0.076325771 0.013329937 0.004308552 -0.028959733 0.006733584 0.016831050 0.013495269 -0.009241072 0.007233880 0.031172952 -0.009662098 0.016582653 0.009014033 -0.019492037 0.000491523 0.015279901 0.038071829 0.000325565 -0.065359621 0.000833252 0.008663953 -0.000470749 -0.001682267 0.008587362 0.000636039 0.032615059 0.001549340 0.018218886 0.014450938 -0.001428220 -0.035906092 -0.032373271 -0.004202617 -0.024237649 0.001429117 0.000794283 -0.002529387 -0.005676894 -0.000084228 0.005194796 0.004984634 0.000965302 0.007732460 -0.000886767 0.000456462 -0.003116332 0.007494073 -0.002112132 -0.007994035 -0.002469539 -0.007289969 0.006576281 0.001526947 -0.006789904 0.007061001 -0.005281232 -0.003290714 -0.009098990 0.004859184 -0.008893130 -0.000477497 -0.003581425 -0.009597694 0.000049380 -0.003633753 -0.004362520 -0.007866487 -0.001137678 -0.004340708 -0.003218840 0.002337798 -0.004057100 -0.003163718 0.005179493 -0.004647248 -0.005863250 -0.002955148 0.000912709 0.001115268 0.000846648 0.000231707 0.004132949 0.001631245 0.000931088 0.001726784 0.001137215 0.005558859 -0.003613220 -0.001430529 0.000908208 0.002132500 0.000344352 0.001423822 0.001300428 -0.001094336 0.005069045 -0.004440170 0.003743287 -0.001164735 -0.003539623 -0.000902176 -0.003560461 0.003261359 0.000554299 -0.003139114 0.003778814 -0.002996443 -0.001844033 -0.004066994 0.002821844 -0.004869927 -0.000330244 -0.002312070 -0.005237218 -0.000311214 0.002853127 -0.000714614 -0.016112253 0.076325771 0.013863284 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -960.197197029384 -960.197639390498 -0.000442361114 -960.197622956022 0.000016434476 -960.197642056563 -0.000019100540 -960.197684652173 -0.000042595610 -960.197680897763 0.000003754410 -960.197685638488 -0.000004740725 -960.197685428091 0.000000210397 -960.197685715763 -0.000000287672 -960.197685728992 -0.000000013228 -960.197685729655 -0.000000000663 -960.197685729771 -0.000000000116 -960.197685729742 0.000000000029 -960.197685730 13 9.552137221554e+02 -5.663954080685e+03 2.033562803532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796915 -18.751312 -9.990419 -9.987829 -9.944460 -9.941641 -9.935377 -9.935093 -9.930898 -9.919378 -9.914479 -9.911006 -9.907928 -9.907086 -9.906457 -9.906171 -9.906135 -9.903382 -9.902601 -9.902476 -9.901616 -9.900945 -9.894977 -0.996514 -0.925339 -0.789436 -0.778649 -0.771294 -0.746061 -0.713642 -0.689116 -0.682581 -0.674101 -0.668645 -0.637791 -0.625171 -0.590848 -0.572158 -0.547214 -0.542376 -0.531510 -0.525030 -0.512477 -0.495080 -0.466021 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22.719155 22.746367 22.779127 22.788681 41.522274 41.583246 29.115901 29.117900 15.954186 15.954160 15.954595 15.954589 15.954187 15.954291 15.954978 15.955937 15.956048 15.955378 15.955914 15.955040 15.955910 15.955478 15.956278 15.955964 15.954603 15.955106 15.956217 15.955983 15.954512 2.419096 2.698916 1.508968 1.489160 1.506530 1.573744 1.551037 1.678046 1.644847 1.605495 1.604199 1.631548 1.585001 1.643642 1.659689 1.418659 1.423634 1.469303 1.497055 1.474372 1.623320 1.242613 1.149824 1.025687 1.316017 1.263375 1.327448 1.305312 1.312886 1.420786 1.294533 1.419009 1.336973 1.229605 1.446945 1.451724 1.370704 1.454173 1.252891 1.405950 1.432387 1.396238 1.486659 1.277226 1.218123 1.585345 1.518889 1.402404 1.522893 1.376431 1.479256 2.214437 1.153205 1.133568 1.284931 1.339828 1.759169 1.597718 1.728172 1.369178 1.433767 1.371255 1.437031 1.593356 1.918099 1.593055 1.479633 1.432064 1.389271 1.468354 1.336066 1.308574 1.370483 1.345170 1.130089 1.118437 1.189124 1.272985 1.519971 1.268527 1.183269 1.323935 1.115712 1.415785 1.405751 1.380622 1.291795 1.655180 1.342933 1.353399 1.525949 1.133790 1.236169 1.206862 1.319904 1.231244 1.272938 1.532978 1.246997 1.228309 1.867123 1.238101 1.484666 1.505065 1.457856 1.344916 1.345920 1.396904 1.612858 1.579122 1.771375 1.487649 1.662520 1.667649 1.916692 1.773628 1.687185 2.020488 1.665010 1.917505 1.927774 1.782488 1.645223 1.731919 1.689447 1.563743 1.649730 1.855056 1.886441 1.771645 1.761602 1.899553 1.853859 1.723401 1.634021 2.121344 1.852983 2.198881 2.171197 2.096343 2.110536 2.023698 1.913218 1.914616 1.887836 2.551133 2.322426 1.836093 1.927139 2.038825 2.154908 1.869698 1.899516 2.344470 2.325180 2.193463 2.697512 2.267924 2.395548 2.816359 3.004212 2.134784 2.116223 1.982816 2.400474 1.883079 2.042689 2.333879 2.383075 2.588972 2.394952 2.632888 2.400129 2.242551 2.641061 2.532948 2.276645 2.449792 2.629113 2.915381 2.802972 2.904299 2.899251 2.907318 2.963076 2.955957 2.830259 2.886073 2.895329 2.971410 2.998196 3.073587 2.967214 2.962329 2.983579 2.918959 2.985091 2.857965 2.733330 2.679107 2.834117 2.859752 2.950998 2.664971 2.613377 2.587028 2.767888 2.714139 2.728459 2.768173 2.799844 2.719094 2.725263 2.877170 2.841493 2.904825 2.917596 2.936561 5.109482 5.273571 57.415735 57.407137 57.407940 57.408890 57.412211 57.409701 57.406382 57.406271 57.406322 57.398506 57.405367 57.399045 57.397866 57.379621 57.396008 57.393321 57.391709 57.386359 57.388993 57.383076 57.384430 105.847724 105.838750 9.552137221554D+02 PT5111.600S Mon Mar 5 21:14:21 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.450171 -0.289729 0.375480 -0.740080 0.397150 -0.748210 -0.000245 -0.048504 0.507612 0.495188 -0.266777 -0.348650 -0.208405 -0.454429 -0.374616 -0.381956 -0.438597 -0.227958 -0.232700 -0.236256 -0.229143 -0.248677 -0.247815 0.267686 0.224140 0.221825 0.261398 0.223944 0.217535 0.206683 0.235589 0.263807 0.277894 0.231983 0.227527 0.228615 0.228100 0.226338 0.231719 0.230661 0.392043 0.00000 -9.94164 -9.93538 -9.93509 -9.93090 -9.91938 -9.91448 -9.91101 -9.90793 -9.90709 -9.90646 -9.90617 -9.90614 -9.90338 -9.90260 -9.90248 -9.90162 -9.90095 -9.89498 -0.99651 -0.92534 -0.78944 -0.77865 -0.77129 -0.74606 -0.71364 -0.68912 -0.68258 -0.67410 -0.66865 -0.63779 -0.62517 -0.59085 -0.57216 -0.54721 -0.54238 -0.53151 -0.52503 -0.51248 -0.49508 -0.46602 -0.45795 -0.45570 -0.43901 -0.41413 -0.40825 -0.40588 -0.40344 -0.39758 -0.39444 -0.38699 -0.37433 -0.37216 -0.37031 -0.36585 -0.35986 -0.34921 -0.34264 -0.33514 -0.33163 -0.32234 -0.31707 -0.31287 -0.31232 -0.30415 -0.29965 -0.29713 -0.29594 -0.29158 -0.24725 -0.22758 -0.22667 -0.22125 -0.21885 -0.21437 -0.20145 -0.10450 -0.09468 -0.03983 -0.03618 -0.03374 -0.03198 0.04414 0.05814 0.06060 0.08287 0.09177 0.09732 0.09764 0.10211 0.10926 0.11625 0.11869 0.12930 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1.12473 1.13278 1.13607 1.15397 1.17355 1.18082 1.19207 1.20674 1.26167 1.27072 1.28916 1.32855 1.34962 1.37860 1.42568 1.46041 1.49369 1.50142 1.70352 1.78893 22.24742 22.34329 22.36706 22.53310 22.53988 22.54718 22.55523 22.55938 22.56149 22.62440 22.63121 22.64516 22.65879 22.66841 22.67709 22.68023 22.68645 22.71916 22.74637 22.77913 22.78868 41.52227 41.58325 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13234 0.85937 0.94922 0.91252 1.19592 1.24213 1.00647 0.39177 0.50167 0.23375 1.13251 0.85921 0.96074 0.91018 1.24844 1.06205 1.05892 0.44272 0.42649 0.26780 1.17440 0.81386 0.75553 0.42182 0.89974 0.76663 0.91294 -0.17171 0.22510 -0.17506 1.17420 0.81412 0.71636 0.77048 0.85276 0.88547 0.96202 0.10329 0.14460 0.29372 1.17445 0.81380 0.75964 0.43362 0.90319 0.74572 0.90983 -0.14186 0.22402 -0.20657 1.17420 0.81413 0.71644 0.77581 0.85064 0.88392 0.96433 0.10093 0.13691 0.29779 1.17448 0.81370 0.77281 0.42584 0.93264 0.77702 0.80315 0.07028 0.21157 0.01457 1.17448 0.81373 0.77583 0.38918 0.89550 0.74718 0.87435 0.09492 0.20305 0.04957 1.17443 0.81399 0.75732 0.38725 0.84565 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0.10485 1.17442 0.81417 0.75497 0.53562 0.84900 0.91956 0.83376 0.12908 0.12357 0.11018 1.17442 0.81418 0.75481 0.53528 0.79369 0.91597 0.89277 0.20872 0.15244 0.00099 0.50693 0.22043 0.51199 0.26985 0.51329 0.27667 0.50603 0.23064 0.51504 0.26015 0.51554 0.26977 0.51582 0.27241 0.51675 0.25711 0.51458 0.23207 0.51158 0.20922 0.51699 0.26348 0.51622 0.25908 0.51596 0.25830 0.51616 0.25972 0.51639 0.26113 0.51589 0.25573 0.51610 0.25732 0.43885 0.17482 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.425161 -0.369059 0.376739 -0.717009 0.384152 -0.715086 0.003934 -0.017793 0.500416 0.472288 -0.278885 -0.326702 -0.218679 -0.445045 -0.370776 -0.379120 -0.417014 -0.221738 -0.225275 -0.228791 -0.225778 -0.244335 -0.243257 0.272636 0.218153 0.210043 0.263330 0.224812 0.214685 0.211770 0.226140 0.253347 0.279201 0.219530 0.224699 0.225741 0.224120 0.222481 0.228382 0.226573 0.386332 0.00000 4.33918632e-01 -2.34012868e-02 -1.42289915e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1029 -0.0595 -3.6166 3.7815 -131.9039 -127.7518 -127.8486 1.8486 0.4256 -8.1309 -2.7358 1.4163 1.3195 1.8486 0.4256 -8.1309 38.6878 -8.3010 -23.7517 -1.2196 -13.6821 -71.6203 -14.5350 5.5772 6.1465 -0.1875 -9678.4953 -1987.2812 -1211.6476 -186.4285 -207.5981 -137.9342 -3.5008 -75.1286 -18.0580 -1671.8761 -1731.9250 -552.9734 10.2327 -22.0484 -21.4089 0 -960.1976857 6.822E-9 6.148E-5 -2.0339833,1.052966,0.9810173,1.3743618,0.3164571,-6.0451121 C01 [X(C21H18O2)] 0.4339186 -0.0234013 -1.4228991 @ -0.000133106 0.000029421 0.000160866 -0.000116833 -0.000043014 0.000038282 0.000024661 -0.000040471 -0.000000669 0.000102250 -0.000023865 0.000007281 0.000046662 -0.000057023 0.000009219 -0.000062012 0.000027075 -0.000064067 -0.000338352 -0.000012360 -0.000151539 0.000230759 0.000119001 0.000031693 -0.000026278 -0.000016308 -0.000020244 0.000031640 -0.000065927 0.000026308 0.000050385 -0.000006064 0.000109484 0.000088128 -0.000027275 -0.000036598 -0.000146874 0.000003985 0.000041475 -0.000002469 -0.000004602 0.000004040 0.000028376 0.000010984 -0.000022214 -0.000025316 0.000005236 -0.000022061 0.000002290 -0.000014167 -0.000008795 -0.000030335 0.000000267 0.000027732 0.000006183 0.000023549 -0.000016643 -0.000004110 0.000003273 -0.000035932 0.000020013 0.000026169 0.000025195 -0.000009777 0.000030010 0.000003090 0.000014374 0.000033524 0.000014649 -0.000010768 0.000001862 0.000004302 -0.000019223 0.000016243 0.000004266 -0.000000553 -0.000002906 0.000017173 0.000016023 -0.000001307 0.000022221 -0.000007858 -0.000003363 -0.000035446 -0.000030888 0.000001998 0.000004304 0.000035191 0.000001536 -0.000003672 -0.000006217 -0.000024677 0.000015696 0.000005810 -0.000006680 -0.000008970 0.000012796 -0.000003469 -0.000014305 -0.000000616 -0.000019451 0.000026096 -0.000016835 0.000005352 0.000013373 0.000007884 0.000019471 -0.000011686 -0.000003430 0.000012108 -0.000015456 0.000013516 0.000002461 0.000019353 -0.000011033 0.000023875 0.000000491 0.000009657 0.000022105 -0.000000849 0.000256284 -0.000046577 -0.000157442 284.22349999999983 AuxInfo=1/0/N:22,23,18,19,20,21,13,14,15,16,17,11,12,4,6,9,10,3,5,7,8,1,2/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:41OO1C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s3;s2s5s7;s4;s6;s3;s5;s11s12;s9;s9;s10;s10;s14;s15;s16;s17;s18s19;s20s21;s4;s4;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000264867 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C21H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:22,23,18,19,20,21,13,14,15,16,17,11,12,4,6,9,10,3,5,7,8,1,2/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:41OO1C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s3;s2s5s7;s4;s6;s3;s5;s11s12;s9;s9;s10;s10;s14;s15;s16;s17;s18s19;s20s21;s4;s4;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21744.inp" -scrdir="/scratch/" chk=000264867-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000373 0.000070 0.084504 0.026929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.725058e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1714.9798889228 266 624 266 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:22,23,18,19,20,21,13,14,15,16,17,11,12,4,6,9,10,3,5,7,8,1,2/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:41OO1C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s3;s2s5s7;s4;s6;s3;s5;s11s12;s9;s9;s10;s10;s14;s15;s16;s17;s18s19;s20s21;s4;s4;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.460857 0.000000 2.389701 3.702542 0.000000 2.782520 4.809010 1.534396 0.000000 3.739617 2.407232 3.289156 4.801222 0.000000 4.836571 2.801148 4.794800 6.284439 1.531948 0.000000 1.379684 2.334533 1.404788 2.520953 2.620221 3.951067 0.000000 2.346302 1.312673 2.646077 3.977253 1.449096 2.521588 1.489977 0.000000 3.674931 5.667663 2.549740 1.530732 5.616327 7.080163 3.491647 4.861643 0.000000 5.528509 3.480778 5.565698 7.015952 2.546611 1.532804 4.729950 3.369740 7.537664 0.000000 3.735026 4.488639 1.425987 2.523382 3.227340 4.735010 2.511402 3.223794 3.204320 5.485535 0.000000 4.491946 3.719231 3.216765 4.724377 1.402135 2.518302 3.158617 2.543953 5.443402 3.325886 2.548503 0.000000 4.506646 4.503585 2.562857 3.883492 2.572417 3.904331 3.137091 3.197540 4.510441 4.635751 1.399448 1.423518 0.000000 5.056027 6.994047 3.601172 2.565190 6.657455 8.153260 4.754273 6.084572 1.417204 8.599145 3.821413 6.237841 5.087575 0.000000 3.616297 5.475265 3.189031 2.560439 5.740969 7.069356 3.672542 4.879150 1.419917 7.279324 3.980595 5.783569 5.098383 2.441290 0.000000 5.312062 3.291490 5.818079 7.122336 3.289838 2.564946 4.814459 3.561398 7.506746 1.419933 6.018511 4.276855 5.433788 8.667022 7.000746 0.000000 6.769013 4.861013 6.461950 7.936050 3.500227 2.564371 5.838833 4.574434 8.345353 1.418083 6.108566 3.803438 5.049075 9.265133 8.115932 2.442759 0.000000 6.090337 7.963047 4.796443 3.868491 7.638268 9.080960 5.847583 7.101374 2.462151 9.333284 4.940455 7.200247 6.077408 1.414793 2.824123 9.298456 9.906501 0.000000 4.955239 6.663810 4.491058 3.861315 6.850129 8.117763 5.003042 6.095641 2.459395 8.129523 5.061368 6.807036 6.083462 2.819843 1.411579 7.764568 8.837612 2.443995 0.000000 6.398110 4.576743 6.874739 8.106123 4.558682 3.864961 5.958875 4.840419 8.275836 2.458715 7.023281 5.361782 6.429742 9.376929 7.600902 1.412530 2.819319 9.830155 8.149510 0.000000 7.653683 5.811867 7.430189 8.832067 4.716064 3.868213 6.816123 5.630851 9.045650 2.462348 7.103131 4.995326 6.110701 9.934441 8.641165 2.825870 1.414153 10.409041 9.179614 2.443760 0.000000 6.052747 7.823298 5.162222 4.378625 7.725795 9.067526 5.954242 7.109342 2.847906 9.122161 5.473004 7.456266 6.521882 2.449708 2.451868 8.892326 9.710480 1.412941 1.415637 9.267687 10.057146 0.000000 7.494921 5.698883 7.615717 8.910984 5.152733 4.380714 6.870718 5.744572 9.014715 2.847990 7.516716 5.669181 6.731134 9.987574 8.404040 2.453376 2.449714 10.372823 8.854979 1.415057 1.413619 9.845396 0.000000 2.282821 4.612727 2.158870 1.102349 5.126982 6.513978 2.579916 4.052163 2.168766 7.282754 3.418561 5.319663 4.691764 3.306850 2.827721 7.251428 8.341958 4.514667 4.172060 8.270028 9.243598 4.864719 9.213303 0.000000 3.668310 5.592078 2.159066 1.106161 5.345837 6.849391 3.306252 4.683371 2.162816 7.710666 2.705483 5.077306 4.065434 2.630992 3.457215 7.964740 8.565882 4.042488 4.619958 8.999557 9.538052 4.858041 9.737977 1.783473 0.000000 5.699871 3.781396 5.373102 6.889998 2.159780 1.105185 4.709466 3.377802 7.748178 2.165958 5.080935 2.645963 4.045306 8.720054 7.877149 3.444304 2.654349 9.685354 8.930239 4.611108 4.058551 9.783145 4.861633 7.198774 7.318332 0.000000 4.673119 2.375098 5.111220 6.511270 2.149896 1.103448 4.051555 2.581690 7.418364 2.166020 5.307532 3.371309 4.672395 8.591131 7.371024 2.752174 3.367345 9.573232 8.491040 4.122943 4.560018 9.531223 4.865729 6.558924 7.101473 1.792725 0.000000 4.514532 5.547831 2.127639 2.596670 4.302102 5.790452 3.439861 4.305058 3.021528 6.498998 1.099195 3.475005 2.120305 3.224036 4.045716 7.038538 7.017136 4.336846 4.975682 7.972618 7.956045 5.101568 8.396400 3.646133 2.450374 6.066471 6.393526 0.000000 5.557562 4.515645 4.288917 5.774898 2.109560 2.603789 4.244524 3.474867 6.437428 3.257332 3.461187 1.099738 2.129001 7.134186 6.768780 4.451943 3.348578 8.033802 7.708041 5.428429 4.570327 8.296929 5.482935 6.406522 6.061160 2.332932 3.599056 4.245290 0.000000 5.571899 5.565942 3.484032 4.623568 3.480268 4.631752 4.213802 4.269969 5.106035 5.270920 2.120754 2.135789 1.097555 5.419217 5.782651 6.187955 5.420770 6.316100 6.628233 7.082483 6.425402 6.870989 7.191553 5.534347 4.632965 4.571616 5.495260 2.351092 2.346390 0.000000 5.504438 7.420742 3.810835 2.767660 6.909114 8.435417 5.101392 6.431692 2.178609 9.026137 3.833288 6.360248 5.095479 1.097649 3.437215 9.238054 9.661766 2.178339 3.917447 10.038110 10.431424 3.441836 10.608883 3.567262 2.371914 8.892125 8.883815 3.028256 7.213761 5.302827 0.000000 2.837328 4.617881 3.082500 2.754093 5.240068 6.460027 3.124695 4.219297 2.177518 6.642655 4.105417 5.538277 5.108882 3.434053 1.096401 6.232551 7.599101 3.920502 2.178952 6.861103 8.124918 3.445442 7.790112 2.732620 3.812937 7.355308 6.648544 4.444214 6.551923 5.941355 4.342017 0.000000 4.551556 2.490366 5.460914 6.664096 3.261825 2.751446 4.290836 3.092436 7.124704 2.171945 5.911468 4.465727 5.543398 8.382169 6.586091 1.095648 3.431561 9.071127 7.438592 2.185383 3.921478 8.651796 3.449706 6.641043 7.549808 3.781418 2.586190 6.960251 4.861273 6.430736 8.972362 5.712014 0.000000 7.221675 5.388977 6.638429 8.149327 3.646867 2.765566 6.161664 4.933215 8.637553 2.180240 6.090275 3.645819 4.873042 9.464407 8.574357 3.438969 1.097768 10.163031 9.336591 3.917028 2.177130 10.105142 3.441597 8.633876 8.655481 2.414174 3.667981 6.938575 2.911036 5.072017 9.747685 8.147202 4.338683 0.000000 7.119319 8.981682 5.680206 4.743104 8.514087 9.968663 6.819783 8.065288 3.451860 10.231119 5.658184 7.954829 6.743410 2.179099 3.920178 10.262795 10.723803 1.096071 3.439245 10.773180 11.214962 2.179124 11.238552 5.426752 4.722587 10.508581 10.508177 4.902734 8.724281 6.833292 2.504769 5.016544 10.084840 10.916620 0.000000 5.330033 6.848226 5.218991 4.734435 7.225120 8.362752 5.498402 6.439410 3.449505 8.204061 5.846413 7.314458 6.754200 3.915853 2.175044 7.667547 8.909514 3.438043 1.096021 7.894805 9.107695 2.180353 8.625764 4.917000 5.587313 9.244225 8.699566 5.884681 8.185953 7.341105 5.013448 2.506168 7.333936 9.514498 4.346555 0.000000 6.580673 4.915418 7.327535 8.429934 5.326767 4.738792 6.351062 5.354786 8.506121 3.448721 7.635296 6.212221 7.197529 9.647066 7.677524 2.175085 3.915457 10.019654 8.136724 1.096156 3.438044 9.325987 2.179823 8.497682 9.393971 5.572683 4.842685 8.569838 6.392012 7.908876 10.390959 6.872553 2.514973 5.013151 10.992400 7.748393 0.000000 8.641437 6.853361 8.235110 9.639904 5.563973 4.741883 7.733290 6.586529 9.801749 3.452250 7.765118 5.641836 6.684326 10.593498 9.434255 3.922024 2.178569 11.011279 9.898196 3.439136 1.096184 10.683197 2.179893 10.125624 10.295239 4.745030 5.493801 8.542115 5.058269 6.837899 11.058680 8.995816 5.017610 2.503040 11.752835 9.835603 4.346709 0.000000 7.060628 8.758455 6.222796 5.474435 8.651003 9.944331 6.980201 8.075622 3.943719 9.883919 6.469492 8.361372 7.443170 3.444032 3.445019 9.598656 10.397161 2.180826 2.183317 9.843903 10.625615 1.095813 10.357584 5.939759 5.933388 10.665877 10.437594 6.070817 9.149258 7.724910 4.347877 4.351039 9.404230 10.817745 2.513344 2.514328 9.844494 11.198348 0.000000 8.387812 6.680875 8.528245 9.765031 6.212764 5.476648 7.816144 6.756836 9.747426 3.943928 8.426142 6.676917 7.668662 10.678298 9.041745 3.446759 3.443890 10.946474 9.353748 2.183436 2.181274 10.322591 1.095939 10.073382 10.619704 5.936996 5.941351 9.258230 6.471360 8.078780 11.351318 8.449408 4.357083 4.347220 11.788925 9.026297 2.514524 2.513831 10.738555 0.000000 1.036148 1.704915 3.193682 3.799329 3.583612 4.392576 1.895172 2.139216 4.649479 5.039027 4.406002 4.609577 4.929282 6.043248 4.434890 4.701212 6.371963 7.025264 5.695787 5.819302 7.239141 6.882210 7.005286 3.304123 4.661292 5.325105 4.046632 5.302124 5.597328 6.024587 6.516429 3.527543 3.824194 6.901519 8.071602 5.924310 5.958538 8.274562 7.847732 7.906373 0.000000 C21H18O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:22,23,18,19,20,21,13,14,15,16,17,11,12,4,6,9,10,3,5,7,8,1,2/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:41OO1C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s3;s2s5s7;s4;s6;s3;s5;s11s12;s9;s9;s10;s10;s14;s15;s16;s17;s18s19;s20s21;s4;s4;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4367323 0.1294793 0.1211257 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 78352 LenC2= 12943 LenP2D= 40780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.06D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 251 251 251 251 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -959.851348262669 -959.961713728594 -0.110365465925 -960.011151397962 -0.049437669368 -957.001370700364 3.009780697599 -959.945832993094 -2.944462292731 -960.178708372150 -0.232875379055 -960.183971940292 -0.005263568143 -960.196569746363 -0.012597806071 -960.197596966415 -0.001027220052 -960.197631172268 -0.000034205854 -960.197638013284 -0.000006841015 -960.197651319865 -0.000013306581 -960.197656971297 -0.000005651431 -960.197654025121 0.000002946176 -960.197657264266 -0.000003239145 -960.197657395240 -0.000000130974 -960.197657398607 -0.000000003367 -960.197657399113 -0.000000000507 -960.197657399189 -0.000000000075 -960.197657399220 -0.000000000031 -960.197657399 20 9.552139307109e+02 -5.663954488272e+03 2.033563011239e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234532 IEndB= 234532 NGot= 402653184 MDV= 402506315 LenX= 402506315 LenY= 402435118 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652504 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 8.09D+02 1.72D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 3.11D+02 3.73D+00. 123 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.31D+00 1.24D-01. 123 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 5.09D-04 1.49D-03. 95 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 6.54D-08 1.74D-05. 9 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 5.91D-12 1.45D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 2.97D-15 5.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 599 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.389 -6.414 200.469 10.846 -11.396 222.156 496.006 -15.650 371.648 53.605 -26.660 602.914 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5842.800S Mon Mar 5 21:39:14 2018 -18.79692 -18.75131 -9.99042 -9.98783 -9.94447 -9.94164 -9.93538 -9.93509 -9.93090 -9.91938 -9.91446 -9.91101 -9.90792 -9.90708 -9.90645 -9.90617 -9.90613 -9.90338 -9.90260 -9.90247 -9.90161 -9.90094 -9.89496 -0.99651 -0.92534 -0.78944 -0.77865 -0.77129 -0.74606 -0.71364 -0.68912 -0.68258 -0.67410 -0.66864 -0.63779 -0.62517 -0.59085 -0.57216 -0.54721 -0.54237 -0.53151 -0.52503 -0.51248 -0.49508 -0.46602 -0.45794 -0.45569 -0.43902 -0.41413 -0.40825 -0.40587 -0.40344 -0.39758 -0.39445 -0.38699 -0.37433 -0.37216 -0.37031 -0.36585 -0.35986 -0.34921 -0.34264 -0.33514 -0.33163 -0.32234 -0.31707 -0.31287 -0.31232 -0.30415 -0.29965 -0.29713 -0.29594 -0.29158 -0.24725 -0.22758 -0.22667 -0.22125 -0.21885 -0.21436 -0.20145 -0.10450 -0.09468 -0.03983 -0.03618 -0.03373 -0.03197 0.04414 0.05814 0.06062 0.08287 0.09177 0.09733 0.09765 0.10212 0.10926 0.11626 0.11869 0.12930 0.13363 0.13583 0.13969 0.14244 0.14394 0.14688 0.15371 0.15536 0.16098 0.16565 0.17358 0.18089 0.18511 0.18655 0.19925 0.20977 0.21850 0.22005 0.22488 0.22753 0.23174 0.23432 0.24240 0.25167 0.25879 0.26260 0.27146 0.27575 0.27743 0.28242 0.28856 0.29288 0.30419 0.30847 0.31970 0.32323 0.32677 0.33095 0.33245 0.33479 0.34182 0.34622 0.34875 0.35108 0.35511 0.36387 0.36711 0.37107 0.37479 0.38018 0.38400 0.39124 0.39843 0.40024 0.40311 0.40624 0.40970 0.41264 0.41653 0.42104 0.42952 0.43497 0.43615 0.43802 0.45551 0.46009 0.46654 0.47087 0.48035 0.49256 0.49872 0.49971 0.50619 0.51582 0.52044 0.53226 0.54923 0.55822 0.56323 0.57402 0.58315 0.59998 0.60987 0.62089 0.62436 0.62614 0.63671 0.64520 0.65844 0.66552 0.66750 0.67249 0.69262 0.70555 0.71875 0.72418 0.73340 0.75849 0.78636 0.82020 0.82727 0.85407 0.85656 0.88221 0.89315 0.89892 0.90593 0.91067 0.91708 0.93188 0.93988 0.95488 0.96666 0.98107 0.98642 0.99802 1.01504 1.01655 1.03053 1.04141 1.05150 1.06940 1.08236 1.11078 1.12085 1.12474 1.13277 1.13602 1.15397 1.17356 1.18083 1.19207 1.20674 1.26167 1.27073 1.28915 1.32854 1.34963 1.37861 1.42568 1.46042 1.49368 1.50141 1.70352 1.78894 22.24743 22.34330 22.36706 22.53310 22.53989 22.54718 22.55523 22.55939 22.56150 22.62439 22.63121 22.64516 22.65879 22.66841 22.67709 22.68023 22.68646 22.71915 22.74637 22.77913 22.78869 41.52227 41.58324 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.425153 -0.369035 0.376733 -0.716939 0.384030 -0.715119 0.003888 -0.017785 0.500383 0.472551 -0.278823 -0.326652 -0.218698 -0.445083 -0.370762 -0.379160 -0.417157 -0.221723 -0.225279 -0.228814 -0.225743 -0.244338 -0.243276 0.272642 0.218163 0.210045 0.263311 0.224799 0.214669 0.211769 0.226151 0.253357 0.279192 0.219536 0.224690 0.225749 0.224128 0.222461 0.228380 0.226573 0.386337 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C C C C C C C C C C C C C C C -0.038816 -0.369035 0.376733 -0.226134 0.384030 -0.241763 0.003888 -0.017785 0.500383 0.472551 -0.054023 -0.111983 -0.006930 -0.218931 -0.117405 -0.099968 -0.197621 0.002968 0.000470 -0.004685 -0.003281 -0.015958 -0.016703 0.00000 4.00949840e-01 1.96574612e-02 1.43263843e+00 2.83388998e+02 -6.41361685e+00 2.00469441e+02 1.08457232e+01 -1.13956785e+01 2.22156072e+02 -6.7799 0.0006 0.0008 0.0010 2.7694 8.6156 12.8345 13.7717 25.8600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5826 13.5350 25.8059 35.6311 46.7559 56.2146 93.4965 122.1745 182.8307 187.3417 204.4080 230.2743 247.2648 275.2775 341.4765 361.1362 396.6057 404.2438 404.4477 413.0242 429.1300 453.2900 468.7955 473.3548 488.8864 544.6564 559.9473 590.8551 607.4846 617.0633 618.8120 645.9063 682.3590 705.5646 708.2755 734.9285 754.8768 760.0492 775.5350 813.1781 817.8649 832.7240 854.4170 857.1565 895.3634 897.4192 900.1368 927.9263 928.7128 953.6701 957.6342 977.7346 980.7072 989.0771 989.7325 996.0966 997.8456 999.3903 1026.2402 1026.6284 1034.1485 1080.5871 1087.5318 1091.4974 1158.8714 1171.1645 1171.9945 1186.4232 1187.4350 1189.6699 1192.7397 1201.1786 1203.5422 1235.4226 1250.0252 1289.2150 1297.1671 1304.9199 1328.7278 1330.2579 1350.7722 1379.0025 1381.5052 1393.7564 1439.5801 1440.5946 1441.6442 1464.3706 1472.0065 1481.0237 1483.6360 1518.6090 1538.3074 1591.4074 1592.2102 1597.1898 1608.4497 1610.7370 1613.4443 2876.9396 3006.2584 3008.9461 3074.4988 3078.7257 3092.4215 3102.8525 3109.8023 3112.4420 3123.4454 3124.0074 3131.4460 3135.3731 3135.9612 3145.9405 3148.2866 3161.6703 3163.0264 4.1530 4.7573 5.0375 4.5975 4.5004 5.4961 5.8761 9.9864 4.1807 4.8212 4.6885 5.0436 4.6198 5.5733 3.0109 3.1193 2.7225 2.8262 2.8536 4.9567 3.3729 5.0871 3.4317 4.5895 3.9219 4.9116 4.2603 5.5048 4.9650 6.2533 6.1981 5.0454 3.7701 1.8921 1.6685 4.4089 2.1745 2.4436 1.6632 3.7698 4.4367 2.5762 1.2471 1.2524 1.8239 1.4604 1.5067 1.6190 1.4784 1.4653 2.4568 1.3847 1.3756 5.8900 6.0052 1.3247 1.3614 1.3316 2.3274 2.2525 2.5836 1.6016 1.6436 4.3388 1.3767 1.0593 1.0663 1.1324 1.2803 1.1744 2.2032 2.5843 2.5689 2.1475 1.8637 1.5185 1.3528 1.5142 1.2794 1.2798 2.3672 6.1803 8.0937 1.9405 2.1098 2.1533 1.7715 1.2324 1.2307 2.0627 1.8569 3.7999 5.2740 6.0462 6.0393 4.9295 6.2531 6.2279 6.1715 1.0607 1.0632 1.0598 1.1020 1.0983 1.0850 1.0879 1.0871 1.0874 1.0864 1.0860 1.0942 1.0914 1.0921 1.0961 1.0956 1.1014 1.1015 0.0003 0.0005 0.0020 0.0034 0.0058 0.0102 0.0303 0.0878 0.0823 0.0997 0.1154 0.1576 0.1664 0.2488 0.2069 0.2397 0.2523 0.2721 0.2750 0.4982 0.3660 0.6158 0.4443 0.6059 0.5523 0.8585 0.7870 1.1323 1.0795 1.4029 1.3984 1.2402 1.0342 0.5550 0.4932 1.4030 0.7301 0.8317 0.5894 1.4687 1.7485 1.0525 0.5364 0.5421 0.8615 0.6930 0.7193 0.8213 0.7513 0.7852 1.3275 0.7799 0.7795 3.3949 3.4659 0.7744 0.7987 0.7836 1.4442 1.3988 1.6280 1.1018 1.1453 3.0455 1.0893 0.8561 0.8629 0.9391 1.0636 0.9793 1.8467 2.1969 2.1924 1.9312 1.7158 1.4870 1.3411 1.5191 1.3309 1.3343 2.5448 6.9245 9.1012 2.2210 2.5761 2.6329 2.1692 1.5570 1.5711 2.6656 2.4081 5.1631 7.3532 9.0218 9.0207 7.4091 9.5315 9.5201 9.4657 5.1726 5.6614 5.6534 6.1373 6.1337 6.1133 6.1713 6.1944 6.2065 6.2446 6.2448 6.3215 6.3217 6.3281 6.3916 6.3981 6.4868 6.4931 0.0912 0.3065 0.8190 1.2455 0.9334 0.1161 0.2315 1.4021 1.8843 0.5057 0.0156 1.5015 0.8127 0.9895 3.6087 0.3857 4.5586 0.1101 0.5887 21.8963 7.0073 0.6155 7.0897 3.0525 8.9388 6.6510 4.7169 0.5301 2.1850 0.2630 0.9392 60.7984 20.5153 67.2754 53.3275 26.6712 30.6569 23.4011 25.9303 1.0462 10.7951 10.8886 0.0883 1.1033 28.3167 55.2295 26.1708 6.5552 3.0735 0.4581 8.9095 0.0120 0.8042 0.1253 0.5367 0.1937 0.7182 1.4989 7.9543 10.3667 11.9430 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